N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 662480
• 分子式: C18H16N10O
• 平均质量: 388.38604
• 单一同位素质量: 388.15085518
• SMILES: c1(c(C(=O)NC2c3c(nc(nc3)c3cnccc3)CCC2)c[nH]n1)n1nnnc1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H16N10O/c29-18(13-9-21-25-17(13)28-10-22-26-27-28)24-15-5-1-4-14-12(15)8-20-16(23-14)11-3-2-6-19-7-11/h2-3,6-10,15H,1,4-5H2,(H,21,25)(H,24,29)
• InChIKey: OGZIAPSXMUHLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.044891
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.65616614
• LogD (pH = 7.4): 0.6647846
• Log P: 0.66490567
• 摩尔折射率: 117.258 cm^3
• 极化性: 38.448322 Å^3
• 极化表面积: 140.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.4
• 极化表面积: 140.05 Å^2
• 可自由旋转的化学键: 4